zinc;1,1-diethoxypropane;oxolane;bromide

C11H23BrO3Zn — CID 138678154

IUPACzinc;1,1-diethoxypropane;oxolane;bromide
SMILESC1CCOC1.[Br-].[CH2-]CC(OCC)OCC.[Zn+2]
InChIInChI=1S/C7H15O2.C4H8O.BrH.Zn/c1-4-7(8-5-2)9-6-3;1-2-4-5-3-1;;/h7H,1,4-6H2,2-3H3;1-4H2;1H;/q-1;;;+2/p-1
InChIKeyKGPHSFJGBQLEKY-UHFFFAOYSA-M
MW348.60 g/mol
LogP-0.59
Rot. Bonds5

About zinc;1,1-diethoxypropane;oxolane;bromide

zinc;1,1-diethoxypropane;oxolane;bromide (PubChem CID 138678154) has the molecular formula C11H23BrO3Zn and a molecular weight of 348.60 g/mol. Its IUPAC name is zinc;1,1-diethoxypropane;oxolane;bromide.

Molecular Properties

Compound Namezinc;1,1-diethoxypropane;oxolane;bromide
PubChem CID138678154
Molecular FormulaC11H23BrO3Zn
Molecular Weight348.60 g/mol
Exact Mass346.01
IUPAC Namezinc;1,1-diethoxypropane;oxolane;bromide
SMILESC1CCOC1.[Br-].[CH2-]CC(OCC)OCC.[Zn+2]
InChIInChI=1S/C7H15O2.C4H8O.BrH.Zn/c1-4-7(8-5-2)9-6-3;1-2-4-5-3-1;;/h7H,1,4-6H2,2-3H3;1-4H2;1H;/q-1;;;+2/p-1
InChIKeyKGPHSFJGBQLEKY-UHFFFAOYSA-M
XLogP-0.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

lithium 1,1-diethoxypropane
CID 11355511
zinc;oxolane;propane;chloride
CID 131726893
1-ethoxyethanol;oxolane
CID 174868802
magnesium;butane;oxolane;bromide
CID 131730062
dizinc;ethyl acetate;oxolane;dibromide
CID 10240116
dimagnesium;bromoethane;ethane;hydride;oxolane;bromide
CID 159570648
4-(2,2-diethoxyethoxy)oxane
CID 63627894
4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium
CID 68589323
magnesium;ethane;hydron;oxolane;bromide
CID 174967125
3-deuterio-1,1-diethoxypropane
CID 15618247
2-methylpropane;oxolane
CID 70603205
diethyl 2-methylpropanedioate;oxolane
CID 174718682

Frequently Asked Questions

What is the IUPAC name of zinc;1,1-diethoxypropane;oxolane;bromide?
The IUPAC name of zinc;1,1-diethoxypropane;oxolane;bromide (CID 138678154) is zinc;1,1-diethoxypropane;oxolane;bromide.
What is the SMILES notation for zinc;1,1-diethoxypropane;oxolane;bromide?
The canonical SMILES for zinc;1,1-diethoxypropane;oxolane;bromide is C1CCOC1.[Br-].[CH2-]CC(OCC)OCC.[Zn+2].
What is the InChIKey of zinc;1,1-diethoxypropane;oxolane;bromide?
The InChIKey is KGPHSFJGBQLEKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15O2.C4H8O.BrH.Zn/c1-4-7(8-5-2)9-6-3;1-2-4-5-3-1;;/h7H,1,4-6H2,2-3H3;1-4H2;1H;/q-1;;;+2/p-1.
What are the key properties of zinc;1,1-diethoxypropane;oxolane;bromide?
zinc;1,1-diethoxypropane;oxolane;bromide has a molecular weight of 348.60 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,1-diethoxypropane;oxolane;bromide is sourced from PubChem (CID 138678154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).